CID 51341

Beclobrinic acid

Structural Information

Molecular Formula

C₁₈H₁₉ClO₃

SMILES

CCC(C)(C(=O)O)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl

InChI

InChI=1S/C18H19ClO3/c1-3-18(2,17(20)21)22-16-10-6-14(7-11-16)12-13-4-8-15(19)9-5-13/h4-11H,3,12H2,1-2H3,(H,20,21)

InChIKey

PBRVZNUUAUSXBJ-UHFFFAOYSA-N

Compound name

2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 9
Patents: 318.10226 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	319.10954	172.6
[M+Na]+	341.09148	180.0
[M-H]-	317.09498	178.0
[M+NH4]+	336.13608	187.3
[M+K]+	357.06542	174.7
[M+H-H2O]+	301.09952	166.2
[M+HCOO]-	363.10046	187.9
[M+CH3COO]-	377.11611	203.9
[M+Na-2H]-	339.07693	175.9
[M]+	318.10171	176.9
[M]-	318.10281	176.9

Literature stripe

literature stripe

Patent stripe

patents stripe